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	hartrees
Energy at 0K	-234.699200
Energy at 298.15K	-234.708149
HF Energy	-234.699200
Nuclear repulsion energy	206.627798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2986	35.51
2	A'	3074	2974	9.63
3	A'	3031	2933	32.39
4	A'	3021	2923	26.15
5	A'	3020	2922	39.77
6	A'	3002	2904	19.19
7	A'	2351	2274	0.02
8	A'	1509	1460	6.42
9	A'	1494	1445	0.70
10	A'	1481	1433	7.44
11	A'	1477	1429	1.69
12	A'	1418	1372	3.53
13	A'	1414	1368	1.57
14	A'	1383	1338	1.04
15	A'	1313	1270	10.54
16	A'	1162	1124	0.42
17	A'	1110	1074	1.58
18	A'	1057	1023	0.19
19	A'	1035	1002	1.13
20	A'	892	863	2.92
21	A'	766	741	0.20
22	A'	495	479	1.39
23	A'	340	329	0.38
24	A'	279	270	6.83
25	A'	100	97	2.09
26	A"	3082	2982	60.95
27	A"	3074	2974	9.92
28	A"	3056	2957	1.84
29	A"	3023	2925	5.28
30	A"	1500	1451	7.02
31	A"	1481	1433	7.13
32	A"	1326	1283	0.05
33	A"	1263	1222	0.04
34	A"	1127	1090	0.00
35	A"	1057	1023	0.26
36	A"	876	848	0.52
37	A"	743	719	2.12
38	A"	400	387	0.00
39	A"	237	229	0.09
40	A"	215	208	10.25
41	A"	81	78	0.38
42	A"	24	23	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.222	-2.828	0.000
C2	-1.732	2.853	0.000
C3	0.931	-0.296	0.000
C4	0.000	0.833	0.000
C5	0.230	-1.665	0.000
C6	-0.784	1.743	0.000
H7	0.704	-3.787	0.000
H8	-2.760	2.487	0.000
H9	1.866	-2.798	0.881
H10	1.866	-2.798	-0.881
H11	-0.420	-1.729	-0.874
H12	-0.420	-1.729	0.874
H13	1.582	-0.222	-0.875
H14	1.582	-0.222	0.875
H15	-1.599	3.480	0.882
H16	-1.599	3.480	-0.882

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4026	2.5480	3.8587	1.5282	4.9915	1.0904	6.6407	1.0915	1.0915	2.1606	2.1606	2.7721	2.7721	6.9659	6.9659
C2	6.4026		4.1241	2.6612	4.9255	1.4595	7.0724	1.0908	6.7571	6.7571	4.8450	4.8450	4.6049	4.6049	1.0906	1.0906
C3	2.5480	4.1241		1.4631	1.5376	2.6646	3.4980	4.6225	2.8127	2.8127	2.1542	2.1542	1.0933	1.0933	4.6303	4.6303
C4	3.8587	2.6612	1.4631		2.5080	1.2017	4.6727	3.2178	4.1763	4.1763	2.7386	2.7386	2.0930	2.0930	3.2163	3.2163
C5	1.5282	4.9255	1.5376	2.5080		3.5558	2.1742	5.1164	2.1763	2.1763	1.0913	1.0913	2.1624	2.1624	5.5314	5.5314
C6	4.9915	1.4595	2.6646	1.2017	3.5558		5.7267	2.1111	5.3314	5.3314	3.5986	3.5986	3.1979	3.1979	2.1117	2.1117
H7	1.0904	7.0724	3.4980	4.6727	2.1742	5.7267		7.1664	1.7618	1.7618	2.5027	2.5027	3.7744	3.7744	7.6741	7.6741
H8	6.6407	1.0908	4.6225	3.2178	5.1164	2.1111	7.1664		7.0787	7.0787	4.8999	4.8999	5.1921	5.1921	1.7644	1.7644
H9	1.0915	6.7571	2.8127	4.1763	2.1763	5.3314	1.7618	7.0787		1.7618	3.0741	2.5239	3.1307	2.5921	7.1713	7.3847
H10	1.0915	6.7571	2.8127	4.1763	2.1763	5.3314	1.7618	7.0787	1.7618		2.5239	3.0741	2.5921	3.1307	7.3847	7.1713
H11	2.1606	4.8450	2.1542	2.7386	1.0913	3.5986	2.5027	4.8999	3.0741	2.5239		1.7482	2.5059	3.0559	5.6219	5.3407
H12	2.1606	4.8450	2.1542	2.7386	1.0913	3.5986	2.5027	4.8999	2.5239	3.0741	1.7482		3.0559	2.5059	5.3407	5.6219
H13	2.7721	4.6049	1.0933	2.0930	2.1624	3.1979	3.7744	5.1921	3.1307	2.5921	2.5059	3.0559		1.7497	5.1877	4.8812
H14	2.7721	4.6049	1.0933	2.0930	2.1624	3.1979	3.7744	5.1921	2.5921	3.1307	3.0559	2.5059	1.7497		4.8812	5.1877
H15	6.9659	1.0906	4.6303	3.2163	5.5314	2.1117	7.6741	1.7644	7.1713	7.3847	5.6219	5.3407	5.1877	4.8812		1.7636
H16	6.9659	1.0906	4.6303	3.2163	5.5314	2.1117	7.6741	1.7644	7.3847	7.1713	5.3407	5.6219	4.8812	5.1877	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.419	C1	C5	H11	110.018
C1	C5	H12	110.018	C2	C6	C4	179.782
C3	C4	C6	178.775	C3	C5	H11	108.873
C3	C5	H12	108.873	C4	C3	C5	113.379
C4	C3	H13	109.065	C4	C3	H14	109.065
C5	C1	H7	111.150	C5	C1	H9	111.259
C5	C1	H10	111.259	C5	C3	H13	109.394
C5	C3	H14	109.394	C6	C2	H8	110.921
C6	C2	H15	110.975	C6	C2	H16	110.975
H7	C1	H9	107.690	H7	C1	H10	107.690
H8	C2	H15	107.963	H8	C2	H16	107.963
H9	C1	H10	107.613	H11	C5	H12	106.451
H13	C3	H14	106.300	H15	C2	H16	107.909

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.794
2	C	-0.720
3	C	-0.350
4	C	0.499
5	C	-0.100
6	C	-0.170
7	H	0.169
8	H	0.188
9	H	0.202
10	H	0.202
11	H	0.156
12	H	0.156
13	H	0.072
14	H	0.072
15	H	0.208
16	H	0.208

	x	y	z	Total
	-0.133	-0.099	0.000	0.165
CHELPG
AIM
ESP

	x	y	z
x	11.291	-3.057	0.000
y	-3.057	14.179	0.000
z	0.000	0.000	8.824

<r²>	293.999
(<r²>)^1/2	17.146

All results from a given calculation for C6H10 (2-Hexyne)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)